2-(2-methyl-1,3-thiazol-4-yl)-1-(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)ethan-1-one

• ChemBase编号: 701016
• 分子式: C27H34N4O2S
• 平均质量: 478.64946
• 单一同位素质量: 478.24024735
• SMILES: C1(C2(C1)CCN(C(=O)Cc1nc(sc1)C)CC2)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)Cc1csc(n1)C)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C27H34N4O2S/c1-21-28-23(20-34-21)18-25(32)30-12-9-27(10-13-30)19-24(27)26(33)31-16-14-29(15-17-31)11-5-8-22-6-3-2-4-7-22/h2-8,20,24H,9-19H2,1H3/b8-5+
• InChIKey: FLZJGEHWSYIFRG-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)ethanone
• 别名: 6-[(2-methyl-1,3-thiazol-4-yl)acetyl]-1-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3938009
• LogD (pH = 7.4): 2.3856995
• Log P: 2.4374802
• 摩尔折射率: 136.4586 cm^3
• 极化性: 52.351257 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.89
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6